N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 609710
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12n(c(cc(n1)C(=O)NCc1sc(nc1C)CCC)C(C)C)ncn2
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C17H22N6OS/c1-5-6-15-21-11(4)14(25-15)8-18-16(24)12-7-13(10(2)3)23-17(22-12)19-9-20-23/h7,9-10H,5-6,8H2,1-4H3,(H,18,24)
• InChIKey: RHDKALBHYVPHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6738229
• LogD (pH = 7.4): 2.6750052
• Log P: 2.6750205
• 摩尔折射率: 109.2185 cm^3
• 极化性: 36.27101 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 6